Exploring High-Symmetry Lanthanide-Functionalized Polyoxopalladates as Building Blocks for Quantum Computing

The structural, electronic and magnetochemical properties of the star-shaped polyoxopalladate [Pd₁₅O₁₀(SeO₃)₁₀]¹⁰⁻ (POPd) and its lanthanide functionalized derivatives have been investigated on the basis of density functional theory followed by a ligand field analysis using the Radial Effective Charge (REC) model. Our study predicts that heteroPOPd is a robust cryptand that enforces D_5h symmetry around the encapsulated Ln³⁺ centers. This rigid coordination environment favors interesting potential magnetic behavior in the Er and Ho derivatives, which may be of interest for molecular spintronics and quantum computing applications.